PUBCHEM-ZINC02859622

MMsINC code: MMs02943473

• Type: Neutral
• Formula: C₁₅H₁₉N₃O₆
• SMILES: OC(=O)C(CCC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1)CC
• InChI: InChI=1/C15H19N3O6/c1-2-11(15(21)22)5-8-13(19)16-17-14(20)9-10-3-6-12(7-4-10)18(23)24/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,19)(H,17,20)(H,21,22)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=81.1399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.332 g/mol
• logS: -3.34564
• SlogP: 1.17567
• Reactive groups: 0

Topological Properties

• Globularity: 0.032302
• Sterimol/B1: 2.37459
• Sterimol/B2: 3.61743
• Sterimol/B3: 3.73028
• Sterimol/B4: 5.9396
• Sterimol/L: 20.168

Surface and Volume Properties

• Accessible surface: 599.709
• Positive charged surface: 340.572
• Negative charged surface: 259.137
• Volume: 301.25
• Hydrophobic surface: 310.509
• Hydrophilic surface: 289.2

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1